Solving restricted open-shell equations in excited state molecular dynamics simulations
- authored by
- Jana Friedrichs, Konstantina Damianos, Irmgard Frank
- Abstract
Different approaches to the solution of restricted open-shell equations are summarized and a general implementation for the first excited singlet state in the Car-Parrinello molecular dynamics code (CPMD) is presented. For molecular dynamics simulations where energy conservation is an important criterion, different choices of parameters are necessary depending on the particular chemical situation.
- External Organisation(s)
-
Ludwig-Maximilians-Universität München (LMU)
- Type
- Article
- Journal
- Chemical Physics
- Volume
- 347
- Pages
- 17-24
- No. of pages
- 8
- ISSN
- 0301-0104
- Publication date
- 23.05.2008
- Publication status
- Published
- Peer reviewed
- Yes
- ASJC Scopus subject areas
- General Physics and Astronomy, Physical and Theoretical Chemistry
- Sustainable Development Goals
- SDG 7 - Affordable and Clean Energy
- Electronic version(s)
-
https://doi.org/10.1016/j.chemphys.2007.09.035 (Access:
Closed)
